(3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide

C23H23Cl2N5O5S2 — CID 94864234

IUPAC(3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C23H23Cl2N5O5S2/c24-18-5-4-17(21(25)13-18)15-36(32,33)30-12-1-3-16(14-30)22(31)28-19-6-8-20(9-7-19)37(34,35)29-23-26-10-2-11-27-23/h2,4-11,13,16H,1,3,12,14-15H2,(H,28,31)(H,26,27,29)/t16-/m1/s1
InChIKeyQOSSZRDRXWIUKZ-MRXNPFEDSA-N
MW584.51 g/mol
LogP3.76
Rot. Bonds8

About (3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide

(3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide (PubChem CID 94864234) has the molecular formula C23H23Cl2N5O5S2 and a molecular weight of 584.51 g/mol. Its IUPAC name is (3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide
PubChem CID94864234
Molecular FormulaC23H23Cl2N5O5S2
Molecular Weight584.51 g/mol
Exact Mass583.05
IUPAC Name(3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C23H23Cl2N5O5S2/c24-18-5-4-17(21(25)13-18)15-36(32,33)30-12-1-3-16(14-30)22(31)28-19-6-8-20(9-7-19)37(34,35)29-23-26-10-2-11-27-23/h2,4-11,13,16H,1,3,12,14-15H2,(H,28,31)(H,26,27,29)/t16-/m1/s1
InChIKeyQOSSZRDRXWIUKZ-MRXNPFEDSA-N
XLogP3.76
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.51
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 98054531
(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 99665675
(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 99665851
(3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 28633861
(3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 27245318
(3R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 94862217
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 98054801
(3R)-N-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641424
(3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 99667016
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673677
(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 98055283
N-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133164305

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide (CID 94864234) is (3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of (3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide?
The InChIKey is QOSSZRDRXWIUKZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23Cl2N5O5S2/c24-18-5-4-17(21(25)13-18)15-36(32,33)30-12-1-3-16(14-30)22(31)28-19-6-8-20(9-7-19)37(34,35)29-23-26-10-2-11-27-23/h2,4-11,13,16H,1,3,12,14-15H2,(H,28,31)(H,26,27,29)/t16-/m1/s1.
What are the key properties of (3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide?
(3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide has a molecular weight of 584.51 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 94864234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).